5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 619097
• Molecular Formular: C21H27N5OS2
• Molecular Mass: 429.60198
• Monoisotopic Mass: 429.16570251
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)NCCc1cccs1
• InChI: InChI=1S/C21H27N5OS2/c1-15-17-19(22-9-12-26-10-3-2-4-11-26)24-14-25-21(17)29-18(15)20(27)23-8-7-16-6-5-13-28-16/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: SCRPDHFUUFEJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}-N-[2-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87267953
• LogD (pH = 7.4): 2.588164
• Log P: 3.8756614
• Molar Refractivity: 121.8517 cm^3
• Polarizability: 45.431572 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.45
• LOG S: -5.58
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8